#------------------------------------------------------------------------------
#$Date: 2021-02-05 01:04:31 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261628 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/18/7241832.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7241832
loop_
_publ_author_name
'Guńka, Piotr A.'
'Hanfland, Michael'
'Chen, Yu-Sheng'
'Zachara, Janusz'
_publ_section_title
;
 High-pressure and low-temperature structural study of claudetite I, a
 monoclinic layered As2O3 polymorph
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              638
_journal_page_last               644
_journal_paper_doi               10.1039/D0CE01401J
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'As2 O3'
_chemical_formula_sum            'As2 O3'
_chemical_formula_weight         197.84
_chemical_name_common            'claudetite I'
_chemical_name_systematic
;
arsenic(III) oxide
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             2020-10-21T11:41
_audit_creation_method           'created in GSAS-II'
_audit_update_record
;
2020-10-22 deposited with the CCDC.	2020-12-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.569(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.8892(5)
_cell_length_b                   12.10248(20)
_cell_length_c                   4.2841(3)
_cell_measurement_pressure       8.73e6(5)
_cell_measurement_temperature    293
_cell_volume                     252.69(3)
_computing_data_reduction        Fit2D
_computing_structure_refinement
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_diffrn_ambient_pressure         8.73e6(5)
_diffrn_ambient_temperature      293
_diffrn_detector                 'Mar555 flat panel'
_diffrn_detector_type            'Mar555 flat panel'
_diffrn_measurement_device_type  'ESRF ID09A beamline'
_diffrn_radiation_monochromator  Si
_diffrn_radiation_polarisn_ratio 0.9900
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.41421
_diffrn_source                   'ESRF ID09A'
_diffrn_source_type              synchrotron
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    5.2004
_exptl_crystal_description       'white powder'
_pd_block_id                     2020-10-21T11:41|clau1_012rietveld||id09a
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_number_of_points        4000
_pd_phase_name                   claudetiteI
_pd_prep_pressure                100.0(1)
_pd_prep_temperature             293
_pd_proc_info_datetime           2020-10-21T11:41
_pd_proc_ls_background_function
;
Background function: "chebyschev" function with 15 terms:
    733.6(16), 423(7), 2.7(3)e2, -2.65(6)e3, 2.71(16)e3, 1.712(12)e4, 
    -3.246(21)e4, -45592(27), 1.0801(10)e5, 5.812(10)e4, -1.6580(18)e5, 
    -3.544(8)e4, 1.2220(22)e5, 8.28(11)e3, -3.500(22)e4, 
;
_pd_proc_ls_pref_orient_corr
;
Simple spherical harmonic correction Order = 6
    Coefficients:  0:0:C(6,6) = 0.130(21); 0:0:C(4,4) = 0.700(23); 
    0:0:C(6,-2) = -0.057(29); 0:0:C(2,-2) = 0.179(13); 0:0:C(4,-4) = 0.055(20); 
    0:0:C(2,2) = 0.534(17); 0:0:C(4,0) = -0.000(19); 0:0:C(6,-6) = -0.470(30); 
    0:0:C(6,4) = 0.113(25); 0:0:C(4,2) = -0.070(19); 0:0:C(6,2) = 0.297(27); 
    0:0:C(6,-4) = -0.091(22); 0:0:C(6,0) = 0.161(31); 0:0:C(2,0) = 0.815(16); 
    0:0:C(4,-2) = -0.296(19); 
;
_pd_proc_ls_profile_function
;
Finger-Cox-Jephcoat function parameters U, V, W, X, Y, SH/L:
  peak variance(Gauss) = Utan(Th)^2^+Vtan(Th)+W:
  peak HW(Lorentz) = X/cos(Th)+Ytan(Th); SH/L = S/L+H/L
  U, V, W in (centideg)^2^, X & Y in centideg
    5.7(7)e2, -82(13), 4.5(6), 5.63(15), 15(4), 0.002, 
  Crystallite size in microns with "isotropic" model:
  parameters: Size, G/L mix
    1.000, 1.000, 
  Microstrain, "isotropic" model (10^6^ * delta Q/Q)
    parameters: Mustrain, G/L mix
    1000.000, 1.000, 

;
_pd_proc_ls_prof_R_factor        0.01752
_pd_proc_ls_prof_wR_expected     0.03493
_pd_proc_ls_prof_wR_factor       0.02773
_refine_ls_goodness_of_fit_all   0.811
_refine_ls_matrix_type           full
_refine_ls_number_parameters     57
_refine_ls_R_Fsqd_factor         0.18398
_refine_ls_shift/su_max          0.0003
_refine_ls_wR_factor_obs         0.02792
_reflns_d_resolution_high        1.138
_reflns_d_resolution_low         6.051
_reflns_limit_h_max              4
_reflns_limit_h_min              0
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              3
_reflns_limit_l_min              -3
_reflns_number_total             180
_cod_data_source_file            d0ce01401j3.cif
_cod_data_source_block           clau1_012rietveld
_cod_depositor_comments
'Adding full bibliography for 7241824--7241862.cif.'
_cod_original_cell_volume        252.692(13)
_cod_database_code               7241832
_refine_ls_r_f_factor            0.06110
_gsas_proc_ls_prof_r_b_factor    0.03225
_gsas_proc_ls_prof_wr_b_factor   0.05268
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
As1 As 0.2651(10) 0.09020(23) 0.0625(8) 1.000 Uiso 0.0017(13) 4
As2 As 0.3327(7) 0.35734(26) 0.0240(8) 1.000 Uiso 0.0017 4
O3 O 0.4371(31) 0.2194(5) 0.114(5) 1.000 Uiso 0.0017 4
O4 O 0.6604(22) 0.4026(13) 0.1660(21) 1.000 Uiso 0.0017 4
O5 O -0.0506(26) 0.1482(17) 0.1474(26) 1.000 Uiso 0.0017 4
loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_length_neutron
_atom_type_scat_source
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_dispersion_source
As 8 16.6723 6.0701 3.4313 4.2779 2.6345 0.2647 12.9479 47.7972 2.531 0.658
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py 0.283 0.775
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py
O 12 3.0485 2.2868 1.5463 0.867 13.2771 5.7011 0.3239 32.9089 0.2508 0.5805
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py 0.002 0.002
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 As1 O4 100.2(9) 1_555 1_555 4_454 yes
O3 As1 O5 92.2(9) 1_555 1_555 1_555 yes
O4 As1 O5 89.3(6) 4_454 1_555 1_555 yes
O3 As2 O4 88.8(6) 1_555 1_555 1_555 yes
O3 As2 O5 93.1(11) 1_555 1_555 4_554 yes
O4 As2 O5 88.6(6) 1_555 1_555 4_554 yes
As1 O3 As2 132.2(7) 1_555 1_555 1_555 yes
As1 O4 As2 123.0(7) 4_555 1_555 1_555 yes
As1 O5 As2 122.0(7) 1_555 1_555 4_455 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
As1 O3 1.781(7) 1_555 1_555 yes
As1 O4 1.737(7) 1_555 4_454 yes
As1 O5 1.760(7) 1_555 1_555 yes
As2 O3 1.779(7) 1_555 1_555 yes
As2 O4 1.756(7) 1_555 1_555 yes
As2 O5 1.755(7) 1_555 4_554 yes
loop_
_pd_meas_2theta_scan
_pd_meas_intensity_total
_pd_calc_intensity_total
_pd_proc_intensity_bkg_calc
_pd_proc_ls_weight
0.00440 105.28541 0 0 0
0.01320 105.99973 0 0 0
0.02201 104.7246 0 0 0
0.03081 106.49332 0 0 0
0.03961 110.68564 0 0 0
0.04841 109.33684 0 0 0
0.05721 107.5942 0 0 0
0.06602 107.34148 0 0 0
0.07482 109.89842 0 0 0
0.08362 109.57164 0 0 0
0.09242 108.23521 0 0 0
0.10122 107.00256 0 0 0
0.11003 107.8729 0 0 0
0.11883 107.74401 0 0 0
0.12763 105.76357 0 0 0
0.13643 103.8648 0 0 0
0.14523 102.65057 0 0 0
0.15404 101.72054 0 0 0
0.16284 102.21438 0 0 0
0.17164 102.60788 0 0 0
0.18044 102.60666 0 0 0
0.18925 101.99015 0 0 0
0.19805 102.70938 0 0 0
0.20685 103.82135 0 0 0
0.21565 105.93761 0 0 0
0.22445 107.45695 0 0 0
0.23326 107.16641 0 0 0
0.24206 105.71277 0 0 0
0.25086 106.44608 0 0 0
0.25966 107.24075 0 0 0
0.26846 107.0117 0 0 0
0.27727 107.40265 0 0 0
0.28607 109.03117 0 0 0
0.29487 108.951 0 0 0
0.30367 109.63934 0 0 0
0.31248 110.05944 0 0 0
0.32128 111.78313 0 0 0
0.33008 111.63513 0 0 0
0.33888 110.93357 0 0 0
0.34768 110.06979 0 0 0
0.35649 110.00047 0 0 0
0.36529 110.63921 0 0 0
0.37409 109.50564 0 0 0
0.38289 108.17583 0 0 0
0.39169 109.09412 0 0 0
0.40050 110.64358 0 0 0
0.40930 110.827 0 0 0
0.41810 109.80094 0 0 0
0.42690 109.91776 0 0 0
0.43570 109.4595 0 0 0
0.44451 109.73767 0 0 0
0.45331 109.16378 0 0 0
0.46211 108.61047 0 0 0
0.47091 107.33556 0 0 0
0.47972 107.25993 0 0 0
0.48852 106.47939 0 0 0
0.49732 106.42934 0 0 0
0.50612 106.70479 0 0 0
0.51492 107.96744 0 0 0
0.52373 108.18933 0 0 0
0.53253 108.14769 0 0 0
0.54133 108.37029 0 0 0
0.55013 108.31692 0 0 0
0.55893 108.68736 0 0 0
0.56774 109.18172 0 0 0
0.57654 109.79251 0 0 0
0.58534 109.20967 0 0 0
0.59414 109.41292 0 0 0
0.60295 109.94828 0 0 0
0.61175 110.34483 0 0 0
0.62055 110.68255 0 0 0
0.62935 110.30354 0 0 0
0.63815 109.51029 0 0 0
0.64696 109.52142 0 0 0
0.65576 109.54585 0 0 0
0.66456 109.38045 0 0 0
0.67336 110.21313 0 0 0
0.68216 111.09435 0 0 0
0.69097 111.09484 0 0 0
0.69977 110.99118 0 0 0
0.70857 111.44693 0 0 0
0.71737 112.74427 0 0 0
0.72617 113.38658 0 0 0
0.73498 112.68673 0 0 0
0.74378 110.91502 0 0 0
0.75258 110.96095 0 0 0
0.76138 111.17266 0 0 0
0.77019 110.4118 0 0 0
0.77899 109.78028 0 0 0
0.78779 109.9012 0 0 0
0.79659 110.01041 0 0 0
0.80539 111.30991 0 0 0
0.81420 113.4439 0 0 0
0.82300 113.79029 0 0 0
0.83180 112.90231 0 0 0
0.84060 112.03966 0 0 0
0.84940 112.97081 0 0 0
0.85821 112.97474 0 0 0
0.86701 112.86664 0 0 0
0.87581 113.6816 0 0 0
0.88461 115.20577 0 0 0
0.89342 116.0791 0 0 0
0.90222 115.65468 0 0 0
0.91102 117.71896 0 0 0
0.91982 120.17104 0 0 0
0.92862 121.6321 0 0 0
0.93743 121.73759 0 0 0
0.94623 125.72335 0 0 0
0.95503 129.28656 0 0 0
0.96383 130.24976 0 0 0
0.97263 130.28691 0 0 0
0.98144 131.82567 0 0 0
0.99024 130.59134 0 0 0
0.99904 131.65927 0 0 0
1.00784 136.25058 0 0 0
1.01664 142.41209 0 0 0
1.02545 148.99457 0 0 0
1.03425 159.6772 0 0 0
1.04305 167.93684 0 0 0
1.05185 175.97687 0 0 0
1.06066 178.87305 0 0 0
1.06946 186.92749 0 0 0
1.07826 191.33086 0 0 0
1.08706 199.1279 0 0 0
1.09586 204.73415 0 0 0
1.10467 208.77502 0 0 0
1.11347 214.01822 0 0 0
1.12227 220.42516 0 0 0
1.13107 227.38448 0 0 0
1.13987 230.75948 0 0 0
1.14868 233.28206 0 0 0
1.15748 235.63173 0 0 0
1.16628 238.12808 0 0 0
1.17508 240.90128 0 0 0
1.18389 243.72073 0 0 0
1.19269 246.58044 0 0 0
1.20149 248.8033 0 0 0
1.21029 250.2415 0 0 0
1.21909 251.15652 0 0 0
1.22790 252.97414 0 0 0
1.23670 255.95268 0 0 0
1.24550 258.99344 0 0 0
1.25430 261.2092 0 0 0
1.26310 262.59634 0 0 0
1.27191 262.88004 0 0 0
1.28071 264.09064 0 0 0
1.28951 265.9057 0 0 0
1.29831 268.02499 0 0 0
1.30711 268.88657 0 0 0
1.31592 270.74884 0 0 0
1.32472 271.71393 0 0 0
1.33352 273.38895 0 0 0
1.34232 275.13382 0 0 0
1.35113 278.14273 0 0 0
1.35993 279.3064 0 0 0
1.36873 279.99704 0 0 0
1.37753 281.03836 0 0 0
1.38633 281.77167 0 0 0
1.39514 283.08966 0 0 0
1.40394 284.92123 0 0 0
1.41274 286.49286 0 0 0
1.42154 287.34607 0 0 0
1.43034 288.63742 0 0 0
1.43915 290.13956 0 0 0
1.44795 291.22366 0 0 0
1.45675 291.40323 0 0 0
1.46555 291.7012 0 0 0
1.47436 292.27719 0 0 0
1.48316 293.27689 0 0 0
1.49196 294.88419 0 0 0
1.50076 295.43683 0 0 0
1.50956 295.89099 0 0 0
1.51837 296.81873 0 0 0
1.52717 299.00238 0 0 0
1.53597 300.68002 0 0 0
1.54477 301.60516 0 0 0
1.55357 302.39502 0 0 0
1.56238 303.29791 0 0 0
1.57118 304.55505 0 0 0
1.57998 305.43756 0 0 0
1.58878 306.19019 0 0 0
1.59758 307.10645 0 0 0
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1.70321 315.82156 0 0 0
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1.72962 318.88574 0 0 0
1.73842 320.25012 0 0 0
1.74722 320.47705 0 0 0
1.75602 321.45032 0 0 0
1.76483 322.3147 0 0 0
1.77363 323.03769 0 0 0
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1.79123 325.68719 0 0 0
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1.80884 323.92432 0 0 0
1.81764 324.47433 0 0 0
1.82644 324.93991 0 0 0
1.83524 325.64975 0 0 0
1.84404 325.79352 0 0 0
1.85285 327.09201 0 0 0
1.86165 328.09393 0 0 0
1.87045 329.10379 0 0 0
1.87925 329.92578 0 0 0
1.88805 330.43701 0 0 0
1.89686 331.5249 0 0 0
1.90566 332.95944 0 0 0
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1.92326 332.79178 0 0 0
1.93207 332.83359 0 0 0
1.94087 334.10278 0 0 0
1.94967 335.28903 0 0 0
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1.97608 336.41647 0 0 0
1.98488 336.5195 0 0 0
1.99368 337.96805 0 0 0
2.00248 337.60474 0 0 0
2.01128 338.3739 0 0 0
2.02009 338.7789 0 0 0
2.02889 341.2728 0 0 0
2.03769 342.53122 0 0 0
2.04649 343.55817 0 0 0
2.05530 342.88327 0 0 0
2.06410 342.96533 0 0 0
2.07290 343.24658 0 0 0
2.08170 344.12073 0 0 0
2.09050 344.86151 0 0 0
2.09931 346.45728 0 0 0
2.10811 346.38342 0 0 0
2.11691 346.54868 0 0 0
2.12571 345.36328 0 0 0
2.13451 345.22629 0 0 0
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2.22254 352.20261 0 0 0
2.23134 352.81146 0 0 0
2.24014 353.55142 0 0 0
2.24894 353.68689 0 0 0
2.25774 354.35046 0 0 0
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2.41618 362.74509 0 0 0
2.42498 363.03351 0 0 0
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2.46899 364.0065 0 0 0
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2.53061 368.16992 0 0 0
2.53941 368.11179 0 0 0
2.54821 367.9902 0 0 0
2.55702 367.73688 0 0 0
2.56582 367.90988 0 0 0
2.57462 368.28986 0 0 0
2.58342 369.815 0 0 0
2.59222 370.40695 0 0 0
2.60103 370.08286 0 0 0
2.60983 370.64215 0 0 0
2.61863 371.24637 0 0 0
2.62743 372.04153 0 0 0
2.63624 372.65988 0 0 0
2.64504 373.16583 0 0 0
2.65384 373.25095 0 0 0
2.66264 373.82272 0 0 0
2.67144 374.57202 0 0 0
2.68025 374.5199 0 0 0
2.68905 374.15103 0 0 0
2.69785 375.33969 0 0 0
2.70665 376.24933 0 0 0
2.71545 377.38098 0 0 0
2.72426 376.61218 372.563143 372.540505 0.002655251
2.73306 375.60574 373.459955 373.437158 0.002662366
2.74186 374.96323 374.316676 374.293719 0.002666928
2.75066 375.48288 375.134931 375.111812 0.002663237
2.75946 376.83798 375.916272 375.892989 0.00265366
2.76827 378.43637 376.662285 376.638836 0.002642452
2.77707 379.04379 377.374433 377.350816 0.002638218
2.78587 379.06921 378.054157 378.030371 0.002638041
2.79467 378.48941 378.702862 378.678905 0.002642082
2.80348 378.80081 379.321929 379.297799 0.00263991
2.81228 379.21289 379.912681 379.888376 0.002637041
2.82108 379.42578 380.476396 380.451914 0.002635562
2.82988 379.49155 381.014304 380.989643 0.002635105
2.83868 379.98074 381.52765 381.502809 0.002631712
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